4-[(2-methoxynaphthalen-1-yl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 473812
• 分子式: C25H23NO3S
• 平均质量: 417.52002
• 单一同位素质量: 417.1398646
• SMILES: c12c(c(cc(c3sccc3)c1)O)OCCN(Cc1c3c(ccc1OC)cccc3)C2
• Canonical SMILES: COc1ccc2c(c1CN1CCOc3c(C1)cc(cc3O)c1cccs1)cccc2
• InChI: InChI=1S/C25H23NO3S/c1-28-23-9-8-17-5-2-3-6-20(17)21(23)16-26-10-11-29-25-19(15-26)13-18(14-22(25)27)24-7-4-12-30-24/h2-9,12-14,27H,10-11,15-16H2,1H3
• InChIKey: ULPCBKGKXLZYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxynaphthalen-1-yl)methyl]-7-(thiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2-methoxynaphthalen-1-yl)methyl]-7-(thiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2-methoxy-1-naphthyl)methyl]-7-(2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.520477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5134323
• LogD (pH = 7.4): 5.0267653
• Log P: 5.262533
• 摩尔折射率: 120.6279 cm^3
• 极化性: 49.042206 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.74
• LOG S: -5.21
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 3